Chemoinformaics analysis of Holadysone
Molecular Weight | 344.451 | nRot | 0 |
Heavy Atom Molecular Weight | 316.227 | nRig | 25 |
Exact Molecular Weight | 344.199 | nRing | 5 |
Solubility: LogS | -4.15 | nHRing | 1 |
Solubility: LogP | 2.338 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 56.9482 |
nHD | 2 | BPOL | 30.6938 |
QED | 0.663 |
Synth | 5.482 |
Natural Product Likeliness | 3.12 |
NR-PPAR-gamma | 0.034 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.002 |
HIA | 0.07 |
CACO-2 | -4.74 |
MDCK | 0.000053 |
BBB | 0.981 |
PPB | 0.836162 |
VDSS | 1.307 |
FU | 0.12606 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.378 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.78 |
CYP3a4-sub | 0.744 |
CL | 14.418 |
T12 | 0.226 |
hERG | 0.019 |
Ames | 0.011 |
ROA | 0.443 |
SkinSen | 0.049 |
Carcinogencity | 0.919 |
EI | 0.012 |
Respiratory | 0.973 |
NR-Aromatase | 0.213 |
Antiviral | No |
Prediction | 0.630555 |